{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}(1H-imidazol-4-ylmethyl)amine

• ChemBase ID: 681536
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(Oc2c(cccc2C)C)c(CNCc2nc[nH]c2)cccn1
• Canonical SMILES: Cc1cccc(c1Oc1ncccc1CNCc1c[nH]cn1)C
• InChI: InChI=1S/C18H20N4O/c1-13-5-3-6-14(2)17(13)23-18-15(7-4-8-21-18)9-19-10-16-11-20-12-22-16/h3-8,11-12,19H,9-10H2,1-2H3,(H,20,22)
• InChIKey: BWYXHHKZSZHVTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}(1H-imidazol-4-ylmethyl)amine
• IUPAC Traditional name: {[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}(1H-imidazol-4-ylmethyl)amine
• Synonyms: 1-[2-(2,6-dimethylphenoxy)-3-pyridinyl]-N-(1H-imidazol-4-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.911477
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5578623
• LogD (pH = 7.4): 2.9076705
• Log P: 3.1229846
• Molar Refractivity: 90.831 cm^3
• Polarizability: 34.909542 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.1
• LOG S: -3.19
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6